3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide

C12H21N3O2S — CID 3832679

IUPAC3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide
SMILESCCCCNc1ccc(S(=O)(=O)N(C)C)cc1N
InChIInChI=1S/C12H21N3O2S/c1-4-5-8-14-12-7-6-10(9-11(12)13)18(16,17)15(2)3/h6-7,9,14H,4-5,8,13H2,1-3H3
InChIKeyQYHVUBJQYJBZIL-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide

3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide (PubChem CID 3832679) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide
PubChem CID3832679
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide
SMILESCCCCNc1ccc(S(=O)(=O)N(C)C)cc1N
InChIInChI=1S/C12H21N3O2S/c1-4-5-8-14-12-7-6-10(9-11(12)13)18(16,17)15(2)3/h6-7,9,14H,4-5,8,13H2,1-3H3
InChIKeyQYHVUBJQYJBZIL-UHFFFAOYSA-N
XLogP1.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide (CID 3832679) is 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide is CCCCNc1ccc(S(=O)(=O)N(C)C)cc1N.
What is the InChIKey of 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide?
The InChIKey is QYHVUBJQYJBZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-5-8-14-12-7-6-10(9-11(12)13)18(16,17)15(2)3/h6-7,9,14H,4-5,8,13H2,1-3H3.
What are the key properties of 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide?
3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(butylamino)-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 3832679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).